CAS号:566-14-3-大戟醇 - Euphorbadienol-科华智慧

1. 主信息

英文名:	Euphorbadienol
中文名:	大戟醇
CAS编号:	566-14-3
化学分子式：	C₃₁H₅₂O
化学分子量：	440.7 g/mol
SMILES：	CC(C)C(=C)CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C
来源：	-
结构类型：	-
其它名称或标识：	24-methylenelanost-8-en-3 beta-ol ebericol ebericol, (14)C-labeled eburicol euphorbol

2. 供应商与价格

供应商

包装规格

含量

价格(元)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 84 87 0 1 0 0 0 0 0999 V2000 7.4600 1.0960 0.7265 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8795 0.2213 0.4671 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2236 -1.0014 -0.2613 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3643 -0.2109 0.5175 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3599 0.6127 -0.6359 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2885 -0.8287 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1133 -0.5966 0.0379 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8275 0.4097 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8323 -2.1652 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5760 1.4795 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2836 -1.7230 0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9472 1.6681 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6798 -0.4892 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1089 -2.0945 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6008 -1.9225 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8489 1.9146 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2729 0.5501 1.4759 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3538 0.4397 1.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6588 -1.2002 -1.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0477 0.8936 0.7580 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3663 2.0672 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5845 0.7341 -2.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 -0.7352 -1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 -1.5743 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7270 0.0352 1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2551 2.0446 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3770 0.1234 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7954 -0.4155 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7806 0.2646 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1214 -1.4324 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3434 0.0817 -2.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0181 1.7535 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7675 -0.0954 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7760 -0.5909 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 -2.3251 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8144 -3.1189 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9561 2.3954 0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0484 1.4294 -1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9923 -2.2817 0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5208 -1.9426 1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 2.3313 0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1228 2.2109 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0025 -2.5198 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7107 -2.8379 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 -2.7835 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7782 -1.9730 -1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 1.9409 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 2.7972 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9271 0.4347 2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -0.3556 2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7378 0.4756 1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 1.3841 2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7402 -1.3019 -1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3287 -0.3808 -2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2196 -2.1181 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7552 0.9088 1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7549 2.1985 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6322 2.9949 0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0246 1.5810 -2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6232 0.9132 -2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2496 -0.1551 -2.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0540 -1.6222 -1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4973 -0.9082 -1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3716 0.1104 -1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2669 -1.4380 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0908 -2.5844 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -1.5345 2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3242 0.6039 2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6963 -0.9949 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1213 2.5492 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2928 2.2338 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3874 2.5486 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7218 1.2950 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8170 -0.4475 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3727 1.1673 -0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7534 -0.2349 -0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1393 -1.8125 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4350 -1.9487 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1917 -0.9777 -2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1099 0.4655 -3.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4105 0.6134 -2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1396 2.3654 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8464 2.1304 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2798 1.9111 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 73 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 19 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 4 33 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 34 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 21 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 27 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 28 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

4.2 InChl

InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23-,26-,27-,29+,30-,31+/m0/s1

4.3 InChlKey

XJLZCPIILZRCPS-CKCUNPICSA-N

4.4 Canonical SMILES

CC(C)C(=C)CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C

4.5 lsomeric SMILES

C[C@@H](CCC(=C)C(C)C)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.12595 -4.38749 0 0
M  V30 2 C 7.15108 -4.38777 0 0
M  V30 3 C 6.6634 -3.54365 0 0
M  V30 4 C 6.66388 -5.23218 0 0
M  V30 5 C 7.15156 -6.0763 0 0
M  V30 6 C 5.68901 -5.23246 0 0
M  V30 7 C 5.20133 -4.38833 0 0
M  V30 8 C 4.22646 -4.38861 0 0
M  V30 9 C 3.73927 -5.23301 0 0
M  V30 10 C 4.22618 -3.41374 0 0
M  V30 11 C 5.07002 -2.92556 0 0
M  V30 12 C 5.06974 -1.95029 0 0
M  V30 13 C 3.38061 -1.95077 0 0
M  V30 14 C 3.38088 -2.92604 0 0
M  V30 15 C 2.53586 -3.41422 0 0
M  V30 16 C 1.69056 -2.92653 0 0
M  V30 17 C 1.69029 -1.95125 0 0
M  V30 18 C 2.53531 -1.46308 0 0
M  V30 19 C 2.53503 -0.48721 0 0
M  V30 20 C 1.68973 0.000482536 0 0
M  V30 21 C 0.844708 -0.487692 0 0
M  V30 22 C 0.844986 -1.46356 0 0
M  V30 23 C 0.000557357 -1.95173 0 0
M  V30 24 C -0.84415 -1.46404 0 0
M  V30 25 C -0.844429 -0.488175 0 0
M  V30 26 C -0 -0 0 0
M  V30 27 C -0.00028557 1 0 0
M  V30 28 C -0.866025 0.5 0 0
M  V30 29 O -1.71045 0.0118254 0 0
M  V30 30 C 0.845272 -2.46356 0 0
M  V30 31 C 3.38117 -3.92604 0 0
M  V30 32 C 3.38032 -0.950769 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 10 14
M  V30 11 1 10 11
M  V30 12 1 11 12
M  V30 13 1 12 13
M  V30 14 1 13 18
M  V30 15 1 13 14
M  V30 16 1 13 32
M  V30 17 1 14 15
M  V30 18 1 14 31
M  V30 19 1 15 16
M  V30 20 1 16 17
M  V30 21 1 17 22
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 1 19 20
M  V30 25 1 20 21
M  V30 26 1 21 26
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 1 22 30
M  V30 30 1 23 24
M  V30 31 1 24 25
M  V30 32 1 25 26
M  V30 33 1 25 29
M  V30 34 1 26 27
M  V30 35 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称	英文名称	拉丁文名称
霸王鞭	Royle Euphorbia Latex	Euphorbia royleana
冬葵果	Cluster Mallow Fruit	Fructus Malvae
甘遂	root of Gansui	Radix Kansui
火殃勒	Ancients Euphorbia	Euphorbia antiquorum

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型